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Chemical similarity
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#	Item
1	Fingerprint Design and Molecular Complexity Effects Chemical Similarity Searching Long history in pharmaceutical research One of the most popular approaches in virtual screening Add to Reading List Source URL: infochim.u-strasbg.fr Language: English - Date: 2013-10-24 10:39:27
2	Genome Informatics 15(2): 82–A Novel Graph-Based Similarity Measure for 2D Chemical Structures Add to Reading List Source URL: www.jsbi.org - Date: 2004-12-17 02:37:53
3	Chemical Similarity based on Graph Edit Distance: Efficient Implementation and the Challenges of Evaluation Roger Sayle, John May, Noel O’Boyle, Andrew Grant, Stefan Senger and Darren Green Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-22 08:23:17 Drug discovery Cheminformatics Computational chemistry Chemical similarity Chemistry Mathematics Nature Local government in England Graph edit distance Sheffield Edit distance Similarity
4	Big is Not Best – Maximum Common Substructure-based Similarity Searching Edmund Duesbury, John Holliday and Peter Willett Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4 Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-11 10:00:44 Cheminformatics Computational science Academia Nature Chemical similarity Fingerprint Maximum common subgraph isomorphism problem Algorithm MCS Enhanced Data Rates for GSM Evolution
5	Michał Nowotka1, Anne Hersey1 [1] European Molecular Biology Laboratory - European Bioinformatics Institute Email: Locality Sensitive Hashing for compound similarity search. Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-11 09:58:32 Fingerprinting algorithms Hashing Search algorithms Locality-sensitive hashing Hash function MongoDB Fingerprint Chemical similarity Cryptographic hash function Acoustic fingerprint IPython Public key fingerprint
6	Manifold-based Similarity Adaptation for Label Propagation Masayuki Karasuyama and Hiroshi Mamitsuka Bioionformatics Center, Institute for Chemical Research, Kyoto University, Japan {karasuyama,mami}@kuicr.kyoto-u.ac.jp Add to Reading List Source URL: papers.nips.cc Language: English - Date: 2014-11-25 15:19:06
7	ConTour: Data-Driven Exploration of Multi-Relational Datasets for Drug Discovery Christian Partl, Alexander Lex, Marc Streit, Hendrik Strobelt, Anne-Mai Wassermann, Hanspeter Pfister and Dieter Schmalstieg Fig. 1. ConTo Add to Reading List Source URL: people.seas.harvard.edu Language: English - Date: 2015-05-26 14:38:30 Drug discovery Biological databases KEGG Systems biology Data analysis Chemical similarity High-throughput screening Biological pathway Collection Encoding Bioinformatics
8	Kramer and Liedl Journal of Cheminformatics 2014, 6(Suppl 1):O6 http://www.jcheminf.com/content/6/S1/O6 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Cheminformatics Computational chemistry Pharmaceutical sciences Drug discovery Quantitative structure–activity relationship Chemical similarity Journal of Medicinal Chemistry ADME Matrix metalloproteinase Chemistry Science Medicinal chemistry
9	Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits Add to Reading List Source URL: www.jcheminf.com Language: English Chemistry Information science Computational chemistry Bioinformatics Chemical database Virtual screening Chemical similarity Cluster chemistry OpenEye Scientific Software Science Cheminformatics Drug discovery
10	1 Similarity theory of withdrawn water temperature experiment 2 Add to Reading List Source URL: downloads.hindawi.com Language: English - Date: 2015-01-24 03:15:15 Chemical engineering Fluid dynamics Thermodynamics Physical quantities Temperature Thermal conduction Gas Heat equation Boussinesq approximation Heat transfer Physics Mechanical engineering